methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate

C20H17ClN4O3 — CID 109235161

IUPACmethyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cncc(NCc3ccccn3)c2)c1
InChIInChI=1S/C20H17ClN4O3/c1-28-20(27)13-5-6-17(21)18(9-13)25-19(26)14-8-16(11-22-10-14)24-12-15-4-2-3-7-23-15/h2-11,24H,12H2,1H3,(H,25,26)
InChIKeyKTKHOBMEUATUDT-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.78
Rot. Bonds6

About methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate

methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109235161) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate
PubChem CID109235161
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cncc(NCc3ccccn3)c2)c1
InChIInChI=1S/C20H17ClN4O3/c1-28-20(27)13-5-6-17(21)18(9-13)25-19(26)14-8-16(11-22-10-14)24-12-15-4-2-3-7-23-15/h2-11,24H,12H2,1H3,(H,25,26)
InChIKeyKTKHOBMEUATUDT-UHFFFAOYSA-N
XLogP3.78
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dichlorophenyl)-5-(pyridin-2-ylmethylamino)pyridine-3-carboxamide
CID 109235186
methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-3-carbonyl]amino]benzoate
CID 109225067
methyl 3-[[5-(butylamino)pyridine-3-carbonyl]amino]-4-chlorobenzoate
CID 109224681
N-(4-methoxyphenyl)-5-(pyridin-2-ylmethylamino)pyridine-3-carboxamide
CID 109235142
methyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109235016
methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109258769
methyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112873319
N-(3,4-difluorophenyl)-5-(pyridin-2-ylmethylamino)pyridine-3-carboxamide
CID 109235200
N-[4-(diethylamino)-2-methylphenyl]-5-(pyridin-2-ylmethylamino)pyridine-3-carboxamide
CID 109235192
methyl 3-[[4-(benzylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate
CID 109209878
methyl 4-fluoro-3-(pyridin-2-ylmethylamino)benzoate
CID 43684452
5-(2-methoxyethylamino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109227845

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate (CID 109235161) is methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cncc(NCc3ccccn3)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is KTKHOBMEUATUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-28-20(27)13-5-6-17(21)18(9-13)25-19(26)14-8-16(11-22-10-14)24-12-15-4-2-3-7-23-15/h2-11,24H,12H2,1H3,(H,25,26).
What are the key properties of methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 396.83 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109235161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).